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353777-76-1 molecular structure
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N-[(2-methoxyphenyl)methyl]cyclopentanamine

ChemBase ID: 13418
Molecular Formular: C13H19NO
Molecular Mass: 205.29606
Monoisotopic Mass: 205.14666423
SMILES and InChIs

SMILES:
c1ccc(c(c1)CNC1CCCC1)OC
Canonical SMILES:
COc1ccccc1CNC1CCCC1
InChI:
InChI=1S/C13H19NO/c1-15-13-9-5-2-6-11(13)10-14-12-7-3-4-8-12/h2,5-6,9,12,14H,3-4,7-8,10H2,1H3
InChIKey:
OHGORSHWNTYOFQ-UHFFFAOYSA-N

Cite this record

CBID:13418 http://www.chembase.cn/molecule-13418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2-methoxyphenyl)methyl]cyclopentanamine
IUPAC Traditional name
N-[(2-methoxyphenyl)methyl]cyclopentanamine
Synonyms
N-(2-methoxybenzyl)cyclopentanamine
Cyclopentyl-(2-methoxy-benzyl)-amine
CAS Number
353777-76-1
MDL Number
MFCD00980833
PubChem SID
160976725
PubChem CID
792694

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 792694 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.4323035  LogD (pH = 7.4) 0.7210686 
Log P 2.7286253  Molar Refractivity 62.1824 cm3
Polarizability 24.712738 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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